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MMsINC code: MMs03456487

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

Oc1cc(ccc1)C(CC(=O)N1CCNCC1)c1ccccc1

InChI:

InChI=1/C19H22N2O2/c22-17-8-4-7-16(13-17)18(15-5-2-1-3-6-15)14-19(23)21-11-9-20-10-12-21/h1-8,13,18,20,22H,9-12,14H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.056 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -2.5647	SlogP: 2.346	Reactive groups: 0

Topological Properties
Globularity: 0.169235	Sterimol/B1: 2.47258	Sterimol/B2: 3.34347	Sterimol/B3: 4.63738
Sterimol/B4: 8.06857	Sterimol/L: 14.703

Surface and Volume Properties
Accessible surface: 567.943	Positive charged surface: 399.423	Negative charged surface: 168.52	Volume: 314.375
Hydrophobic surface: 470.576	Hydrophilic surface: 97.367

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03456488
PUBCHEM-ZINC05947628